2,2,2-trifluoro-1-(pyrrolidin-2-yl)ethan-1-ol hydrochloride

• ChemBase ID: 271784
• Molecular Formular: C6H11ClF3NO
• Molecular Mass: 205.6058496
• Monoisotopic Mass: 205.04812632
• SMILES: C(C(C1NCCC1)O)(F)(F)F.Cl
• Canonical SMILES: OC(C(F)(F)F)C1CCCN1.Cl
• InChI: InChI=1S/C6H10F3NO.ClH/c7-6(8,9)5(11)4-2-1-3-10-4;/h4-5,10-11H,1-3H2;1H
• InChIKey: GYVFTVZQDYZBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(pyrrolidin-2-yl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoro-1-(pyrrolidin-2-yl)ethanol hydrochloride
• Synonyms: 2,2,2-trifluoro-1-(pyrrolidin-2-yl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD18089429
• PubChem SID: 164327694
• PubChem CID: 50988799

CALCULATED PROPERTIES

• Acid pKa: 9.378636
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5998907
• LogD (pH = 7.4): -1.6659604
• Log P: 0.15799393
• Molar Refractivity: 33.3172 cm^3
• Polarizability: 12.738473 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.615

Product Information

• Purity: 95%